CHEMBL451666
ID: CHEMBL451666
Name: Undefined
Max Phase:
Preclinical
Learn more
Molecular Formula: C9H12N2S
Molecular Weight: 180.28
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL451666
Compounds similar to CHEMBL451666
Compounds with at least 85% similarity.
1
1 out of 1
Showing data from CHEMBL451666 and its 1 alternative forms.
Bioactivity Summary
Total
9
Ki
Selectivity index
Showing data from CHEMBL451666 and its 1 alternative forms.
Showing data from CHEMBL451666 and its 1 alternative forms.
The table below displays ChEMBL targets which are predicted to interact with CHEMBL451666. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL451666 is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | empty | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
180.28
Molecular Weight (Monoisotopic):
180.0721
AlogP:
2.79
#Rotatable Bonds:
2
Polar Surface Area:
35.88
Molecular Species:
NEUTRAL
HBA:
2
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
2
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
7.68
CX LogP:
2.85
CX LogD:
2.39
Aromatic Rings:
1
Heavy Atoms:
12
QED Weighted:
0.54
Np Likeness Score:
-1.23
UniChem Connectivity Layer Cross References for
CHEMBL451666
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL451666 | ||||
| DB03707 | ||||
| PTU | ||||
| ZINC000006001367 | ||||
| 8321307 |
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource
Learn More
ChEMBL is a Global Core Biodata Resource